data_DA2
# 
_chem_comp.id                                    DA2 
_chem_comp.name                                  NG,NG-DIMETHYL-L-ARGININE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ADMA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-27 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        202.254 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DA2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7NSE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DA2 C1   C1   C 0 1 N N N 8.598  10.722 30.463 5.582  -0.428 0.132  C1   DA2 1  
DA2 C2   C2   C 0 1 N N N 6.373  10.928 29.252 4.273  1.619  -0.600 C2   DA2 2  
DA2 N    N    N 0 1 N N N 7.914  15.793 35.383 -3.021 1.700  0.662  N    DA2 3  
DA2 CA   CA   C 0 1 N N S 8.433  16.305 34.086 -3.008 0.562  -0.267 CA   DA2 4  
DA2 CB   CB   C 0 1 N N N 8.365  15.206 33.027 -1.828 -0.353 0.063  CB   DA2 5  
DA2 CG   CG   C 0 1 N N N 9.119  13.946 33.407 -0.517 0.393  -0.193 CG   DA2 6  
DA2 CD   CD   C 0 1 N N N 8.763  12.800 32.479 0.664  -0.522 0.137  CD   DA2 7  
DA2 NE   NE   N 0 1 N N N 7.312  12.624 32.370 1.919  0.193  -0.108 NE   DA2 8  
DA2 CZ   CZ   C 0 1 N N N 6.643  11.929 31.442 3.122  -0.432 0.120  CZ   DA2 9  
DA2 NH2  NH2  N 0 1 N N N 5.317  11.924 31.524 3.146  -1.661 0.555  NH2  DA2 10 
DA2 NH1  NH1  N 0 1 N N N 7.214  11.262 30.420 4.300  0.239  -0.111 NH1  DA2 11 
DA2 C    C    C 0 1 N N N 7.634  17.515 33.613 -4.295 -0.211 -0.132 C    DA2 12 
DA2 OA1  OA1  O 0 1 N N N 6.500  17.703 34.106 -4.968 -0.095 0.865  OA1  DA2 13 
DA2 OA2  OA2  O 0 1 N N N 8.149  18.255 32.747 -4.695 -1.027 -1.120 OA2  DA2 14 
DA2 HC11 1HC1 H 0 0 N N N 8.597  9.752  30.982 6.397  0.256  -0.105 HC11 DA2 15 
DA2 HC12 2HC1 H 0 0 N N N 9.249  11.426 31.002 5.646  -0.720 1.180  HC12 DA2 16 
DA2 HC13 3HC1 H 0 0 N N N 8.972  10.589 29.437 5.656  -1.314 -0.498 HC13 DA2 17 
DA2 HC21 1HC2 H 0 0 N N N 6.704  9.970  28.824 5.294  1.981  -0.722 HC21 DA2 18 
DA2 HC22 2HC2 H 0 0 N N N 6.467  11.720 28.494 3.758  1.655  -1.559 HC22 DA2 19 
DA2 HC23 3HC2 H 0 0 N N N 5.323  10.845 29.568 3.748  2.249  0.119  HC23 DA2 20 
DA2 HN1  1HN  H 0 1 N N N 7.256  16.445 35.759 -3.114 1.316  1.590  HN1  DA2 21 
DA2 HN2  2HN  H 0 1 N N N 8.673  15.678 36.024 -2.107 2.124  0.613  HN2  DA2 22 
DA2 HCA  HCA  H 0 1 N N N 9.478  16.613 34.236 -2.910 0.928  -1.289 HCA  DA2 23 
DA2 HCB1 1HCB H 0 0 N N N 8.837  15.604 32.117 -1.869 -1.242 -0.566 HCB1 DA2 24 
DA2 HCB2 2HCB H 0 0 N N N 7.308  14.940 32.878 -1.879 -0.648 1.112  HCB2 DA2 25 
DA2 HCG1 1HCG H 0 0 N N N 8.841  13.666 34.434 -0.475 1.282  0.437  HCG1 DA2 26 
DA2 HCG2 2HCG H 0 0 N N N 10.199 14.141 33.337 -0.466 0.688  -1.241 HCG2 DA2 27 
DA2 HCD1 1HCD H 0 0 N N N 9.193  11.875 32.892 0.623  -1.410 -0.492 HCD1 DA2 28 
DA2 HCD2 2HCD H 0 0 N N N 9.169  13.015 31.480 0.613  -0.816 1.185  HCD2 DA2 29 
DA2 HNE  HNE  H 0 1 N N N 6.758  13.075 33.070 1.901  1.107  -0.432 HNE  DA2 30 
DA2 HNH2 HNH2 H 0 0 N N N 4.930  11.376 30.783 2.315  -2.134 0.717  HNH2 DA2 31 
DA2 HOA2 HOA2 H 0 0 N N N 7.549  18.961 32.536 -5.520 -1.523 -1.034 HOA2 DA2 32 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
DA2 C1  NH1  SING N N 1  
DA2 C1  HC11 SING N N 2  
DA2 C1  HC12 SING N N 3  
DA2 C1  HC13 SING N N 4  
DA2 C2  NH1  SING N N 5  
DA2 C2  HC21 SING N N 6  
DA2 C2  HC22 SING N N 7  
DA2 C2  HC23 SING N N 8  
DA2 N   CA   SING N N 9  
DA2 N   HN1  SING N N 10 
DA2 N   HN2  SING N N 11 
DA2 CA  CB   SING N N 12 
DA2 CA  C    SING N N 13 
DA2 CA  HCA  SING N N 14 
DA2 CB  CG   SING N N 15 
DA2 CB  HCB1 SING N N 16 
DA2 CB  HCB2 SING N N 17 
DA2 CG  CD   SING N N 18 
DA2 CG  HCG1 SING N N 19 
DA2 CG  HCG2 SING N N 20 
DA2 CD  NE   SING N N 21 
DA2 CD  HCD1 SING N N 22 
DA2 CD  HCD2 SING N N 23 
DA2 NE  CZ   SING N N 24 
DA2 NE  HNE  SING N N 25 
DA2 CZ  NH2  DOUB N Z 26 
DA2 CZ  NH1  SING N N 27 
DA2 NH2 HNH2 SING N N 28 
DA2 C   OA1  DOUB N N 29 
DA2 C   OA2  SING N N 30 
DA2 OA2 HOA2 SING N N 31 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
DA2 SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCNC(=[N@H])N(C)C"                                                                                            
DA2 InChI            InChI                1.02b "InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1/f/h10-11,13H/b10-8-" 
DA2 InChIKey         InChI                1.02b YDGMGEXADBMOMJ-DFQGGSKQDX                                                                                                 
DA2 SMILES_CANONICAL CACTVS               3.341 "CN(C)C(=N)NCCC[C@H](N)C(O)=O"                                                                                            
DA2 SMILES           CACTVS               3.341 "CN(C)C(=N)NCCC[CH](N)C(O)=O"                                                                                             
DA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)C"                                                                                     
DA2 SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(NCCCC(C(=O)O)N)N(C)C"                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DA2 "SYSTEMATIC NAME" ACDLabs              10.04 "N~5~-(N,N-dimethylcarbamimidoyl)-L-ornithine"                    
DA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[(N,N-dimethylcarbamimidoyl)amino]pentanoic acid" 
# 
